2-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-(1H-pyrrol-1-yl)phenol

• ChemBase编号: 720540
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CCC3(CC2)CCOCC3)cc(n2cccc2)ccc1O
• Canonical SMILES: O=C(c1cc(ccc1O)n1cccc1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H24N2O3/c23-18-4-3-16(21-9-1-2-10-21)15-17(18)19(24)22-11-5-20(6-12-22)7-13-25-14-8-20/h1-4,9-10,15,23H,5-8,11-14H2
• InChIKey: HSPQUEDJUCJEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-(1H-pyrrol-1-yl)phenol
• IUPAC传统名: 2-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-(pyrrol-1-yl)phenol
• 别名: 2-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)-4-(1H-pyrrol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.257704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1940322
• LogD (pH = 7.4): 3.1881588
• Log P: 3.1941075
• 摩尔折射率: 107.3781 cm^3
• 极化性: 37.55104 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.72
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2